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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jul-2021 | i231106+i111101-i342207+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -178.77272559; eV | ||||
29-Jul-2021 | i221105+i111101-i33210a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.45900752; eV | ||||
29-Jul-2021 | i221105+i110101-i33110c+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -167.75913864; eV | ||||
29-Jul-2021 | i221104+i121102-i342114+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -176.96787908; eV | ||||
29-Jul-2021 | i221105+i101101-i322205+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -171.29445449; eV | ||||
29-Jul-2021 | i221105+i111101-i332208+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.96461420; eV | ||||
29-Jul-2021 | i221103+i111102-i33220a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -173.56175307; eV | ||||
29-Jul-2021 | i221104+i110101-i33110a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -167.59661090; eV | ||||
29-Jul-2021 | i221102+i131102-i35210d+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.46928447; eV | ||||
29-Jul-2021 | i221103+i121102-i34220a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -177.86578828; eV |
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- 647 automated generation
- 647 propylene
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- 647 vasp
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- 647 Frequencies
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- 647 DFT